3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine

C16H15ClN2S — CID 104631916

IUPAC3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
SMILESNCC(Cc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2S/c17-13-7-5-11(6-8-13)12(10-18)9-16-19-14-3-1-2-4-15(14)20-16/h1-8,12H,9-10,18H2
InChIKeyFFFBILUCJRTGBD-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.23
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine

3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine (PubChem CID 104631916) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
PubChem CID104631916
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
SMILESNCC(Cc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2S/c17-13-7-5-11(6-8-13)12(10-18)9-16-19-14-3-1-2-4-15(14)20-16/h1-8,12H,9-10,18H2
InChIKeyFFFBILUCJRTGBD-UHFFFAOYSA-N
XLogP4.23
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
CID 104632394
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
2-(5-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 43185912
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride
CID 70186945
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine (CID 104631916) is 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine is NCC(Cc1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine?
The InChIKey is FFFBILUCJRTGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-13-7-5-11(6-8-13)12(10-18)9-16-19-14-3-1-2-4-15(14)20-16/h1-8,12H,9-10,18H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine?
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine has a molecular weight of 302.83 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine is sourced from PubChem (CID 104631916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).